N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H22F3N7O3 — CID 118172606

IUPACN-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(=O)CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C22H22F3N7O3/c23-22(24,25)18-3-1-2-17(28-18)21(35)27-15-4-5-16-14(10-15)11-32(29-16)13-20(34)31-8-6-30(7-9-31)12-19(26)33/h1-5,10-11H,6-9,12-13H2,(H2,26,33)(H,27,35)
InChIKeyXBJXTMXWFDMVKR-UHFFFAOYSA-N
MW489.46 g/mol
LogP1.33
Rot. Bonds6

About N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172606) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172606
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC NameN-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(=O)CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C22H22F3N7O3/c23-22(24,25)18-3-1-2-17(28-18)21(35)27-15-4-5-16-14(10-15)11-32(29-16)13-20(34)31-8-6-30(7-9-31)12-19(26)33/h1-5,10-11H,6-9,12-13H2,(H2,26,33)(H,27,35)
InChIKeyXBJXTMXWFDMVKR-UHFFFAOYSA-N
XLogP1.33
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172606) is N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is NC(=O)CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.
What is the InChIKey of N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XBJXTMXWFDMVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c23-22(24,25)18-3-1-2-17(28-18)21(35)27-15-4-5-16-14(10-15)11-32(29-16)13-20(34)31-8-6-30(7-9-31)12-19(26)33/h1-5,10-11H,6-9,12-13H2,(H2,26,33)(H,27,35).
What are the key properties of N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).